(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C28H32ClNO5 — CID 108596967

About (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108596967) has the molecular formula C28H32ClNO5 and a molecular weight of 498.02 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108596967
• Molecular Formula: C28H32ClNO5
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.20
• IUPAC Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccc(O)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C28H32ClNO5/c1-15(2)19-14-20(16(3)12-23(19)35-4)26(32)24-25(17-10-11-22(31)21(29)13-17)30(28(34)27(24)33)18-8-6-5-7-9-18/h10-15,18,25,31-32H,5-9H2,1-4H3/b26-24+
• InChIKey: WGCOBDPCZMYAMJ-SHHOIMCASA-N
• XLogP: 6.24
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108596967) is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccc(O)c(Cl)c2)cc1C(C)C.

What is the InChIKey of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is WGCOBDPCZMYAMJ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H32ClNO5/c1-15(2)19-14-20(16(3)12-23(19)35-4)26(32)24-25(17-10-11-22(31)21(29)13-17)30(28(34)27(24)33)18-8-6-5-7-9-18/h10-15,18,25,31-32H,5-9H2,1-4H3/b26-24+.

What are the key properties of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 498.02 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108596967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).